N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide

C21H17N3O2S — CID 46341034

IUPACN-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)cc1
InChIInChI=1S/C21H17N3O2S/c1-14-8-10-15(11-9-14)23-19(25)13-24-17-6-2-3-7-18(17)27-20-16(21(24)26)5-4-12-22-20/h2-12H,13H2,1H3,(H,23,25)
InChIKeyNUDFGHNICVBCKJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.14
Rot. Bonds3

About N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide

N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide (PubChem CID 46341034) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
PubChem CID46341034
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)cc1
InChIInChI=1S/C21H17N3O2S/c1-14-8-10-15(11-9-14)23-19(25)13-24-17-6-2-3-7-18(17)27-20-16(21(24)26)5-4-12-22-20/h2-12H,13H2,1H3,(H,23,25)
InChIKeyNUDFGHNICVBCKJ-UHFFFAOYSA-N
XLogP4.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
N-cyclopropyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341018
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92724954
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46340998
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
CID 46341046
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The IUPAC name of N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide (CID 46341034) is N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The InChIKey is NUDFGHNICVBCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-14-8-10-15(11-9-14)23-19(25)13-24-17-6-2-3-7-18(17)27-20-16(21(24)26)5-4-12-22-20/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide has a molecular weight of 375.45 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide is sourced from PubChem (CID 46341034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).